methyl (2S)-3-(4-cyanophenyl)-2-[[4-(2-methoxyethylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate

C33H37N11O5 — CID 152571709

IUPACmethyl (2S)-3-(4-cyanophenyl)-2-[[4-(2-methoxyethylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate
SMILESCOCCNc1nc(Nc2cccc(CN3CCN(C(=O)c4ncc[nH]c4=O)CC3)c2)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)OC)n1
InChIInChI=1S/C33H37N11O5/c1-48-17-12-37-31-40-32(42-33(41-31)39-26(30(47)49-2)19-22-6-8-23(20-34)9-7-22)38-25-5-3-4-24(18-25)21-43-13-15-44(16-14-43)29(46)27-28(45)36-11-10-35-27/h3-11,18,26H,12-17,19,21H2,1-2H3,(H,36,45)(H3,37,38,39,40,41,42)/t26-/m0/s1
InChIKeyYRPQNQUHXIMBLJ-SANMLTNESA-N
MW667.73 g/mol
LogP1.78
Rot. Bonds14

About methyl (2S)-3-(4-cyanophenyl)-2-[[4-(2-methoxyethylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate

methyl (2S)-3-(4-cyanophenyl)-2-[[4-(2-methoxyethylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate (PubChem CID 152571709) has the molecular formula C33H37N11O5 and a molecular weight of 667.73 g/mol. Its IUPAC name is methyl (2S)-3-(4-cyanophenyl)-2-[[4-(2-methoxyethylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-cyanophenyl)-2-[[4-(2-methoxyethylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate
PubChem CID152571709
Molecular FormulaC33H37N11O5
Molecular Weight667.73 g/mol
Exact Mass667.30
IUPAC Namemethyl (2S)-3-(4-cyanophenyl)-2-[[4-(2-methoxyethylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate
SMILESCOCCNc1nc(Nc2cccc(CN3CCN(C(=O)c4ncc[nH]c4=O)CC3)c2)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)OC)n1
InChIInChI=1S/C33H37N11O5/c1-48-17-12-37-31-40-32(42-33(41-31)39-26(30(47)49-2)19-22-6-8-23(20-34)9-7-22)38-25-5-3-4-24(18-25)21-43-13-15-44(16-14-43)29(46)27-28(45)36-11-10-35-27/h3-11,18,26H,12-17,19,21H2,1-2H3,(H,36,45)(H3,37,38,39,40,41,42)/t26-/m0/s1
InChIKeyYRPQNQUHXIMBLJ-SANMLTNESA-N
XLogP1.78
TPSA203.38 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.73
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S)-3-(4-cyanophenyl)-2-[[4-(2-methoxyethylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-cyanophenyl)-2-[[4-(2-methoxyethylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-cyanophenyl)-2-[[4-(2-methoxyethylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate (CID 152571709) is methyl (2S)-3-(4-cyanophenyl)-2-[[4-(2-methoxyethylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-cyanophenyl)-2-[[4-(2-methoxyethylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-cyanophenyl)-2-[[4-(2-methoxyethylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate is COCCNc1nc(Nc2cccc(CN3CCN(C(=O)c4ncc[nH]c4=O)CC3)c2)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)OC)n1.
What is the InChIKey of methyl (2S)-3-(4-cyanophenyl)-2-[[4-(2-methoxyethylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate?
The InChIKey is YRPQNQUHXIMBLJ-SANMLTNESA-N. The full InChI is InChI=1S/C33H37N11O5/c1-48-17-12-37-31-40-32(42-33(41-31)39-26(30(47)49-2)19-22-6-8-23(20-34)9-7-22)38-25-5-3-4-24(18-25)21-43-13-15-44(16-14-43)29(46)27-28(45)36-11-10-35-27/h3-11,18,26H,12-17,19,21H2,1-2H3,(H,36,45)(H3,37,38,39,40,41,42)/t26-/m0/s1.
What are the key properties of methyl (2S)-3-(4-cyanophenyl)-2-[[4-(2-methoxyethylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate?
methyl (2S)-3-(4-cyanophenyl)-2-[[4-(2-methoxyethylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate has a molecular weight of 667.73 g/mol, XLogP of 1.78, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-cyanophenyl)-2-[[4-(2-methoxyethylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate is sourced from PubChem (CID 152571709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).